Henricioside H2
PubChem CID: 12135205
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| Compound Synonyms | henricioside H2, (3S,6R,8S,10R,13R,15R,16R,17R)-3-((2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl)oxy-17-((E,2R)-7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthrene-6,8,15,16-tetrol, (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(E,2R)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol, (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-((2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl)oxy-17-((E,2R,5R,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthrene-6,8,15,16-tetrol, (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol, CHEMBL501760 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C35H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWXXKOHUAPFMIJ-LDKXCRAYSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -3.627 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.787 |
| Compound Name | Henricioside H2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 638.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.170701800000002 |
| Inchi | InChI=1S/C35H58O10/c1-18(20(3)16-36)8-9-19(2)26-27(39)28(40)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)41)45-32-30(43-7)29(42-6)24(38)17-44-32/h8-9,14,18-21,23-32,36-41H,10-13,15-17H2,1-7H3/b9-8+/t18-,19-,20-,21+,23-,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+/m1/s1 |
| Smiles | C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)OC)OC)O)O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all